The Geometry Structures and IR Properties of the Urea-Based Derivation Functional Molecular Materials Used for the Chlorine Anion Recognition

摘要

The geometry structures and IR properties of the non-involving fluorine (A) and involving fluorine (B) urea-based derivation receptors used recognition for chlorine anion (Cl~-) was investigated by using the density function Becke, three-parameter, Lee-Yang-Parr (B3LYP) method. The involving fluorine urea-based derivation receptor (B) presents a better recognition capable for the Cl~-. In the A…Cl~- recognition system, the stretch vibrational frequency of the N-H bond presents an obvious red-shift, and the red-shift value higher than 12.4 cm~(-1), moreover, the IR intensity increased from 8.26 km?mol~(-1) of the monomer to 312.12km?mol~(-1) of the recognition system. However, as for the C-I bonds of the halogen bond donors of the receptor molecules A and B, their stretch vibrational frequencies present the different potential shift.